Semiclassical atom theory applied to solid-state physics

Data di pubblicazione: 21 Gen 2016

RivistaFonte dati: ARCHIVIO

Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems. Moreover, we show that it can be employed to construct a simple and nonempirical generalized gradient approximation (GGA) exchange-correlation functional competitive with state-of-the-art GGAs for solids, but also reasonably accurate for large atoms and ordinary chemistry.

Editore
American Physical Society
Fonte
Physical Review B
ID archivio
ea6d31d7a000547fc24b1d411a952b44
Riferimenti
Volume: 93 Issue: 4 Pages: 045126